[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate

C25H19ClN2O5 — CID 23102414

IUPAC[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H19ClN2O5/c1-2-32-22-15-16(12-13-21(22)33-25(31)18-10-6-7-11-20(18)26)14-19-23(29)27-28(24(19)30)17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,29)/b19-14-
InChIKeyGSGUWBWZAZAPHU-RGEXLXHISA-N
MW462.89 g/mol
LogP4.42
Rot. Bonds6

About [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate

[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate (PubChem CID 23102414) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
PubChem CID23102414
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H19ClN2O5/c1-2-32-22-15-16(12-13-21(22)33-25(31)18-10-6-7-11-20(18)26)14-19-23(29)27-28(24(19)30)17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,29)/b19-14-
InChIKeyGSGUWBWZAZAPHU-RGEXLXHISA-N
XLogP4.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 5197652
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 17379340
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
[4-[[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 1105591
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
ethyl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3951825
propan-2-yl 2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 124551368
[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 2181355
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126414999

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate (CID 23102414) is [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate is CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The InChIKey is GSGUWBWZAZAPHU-RGEXLXHISA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-2-32-22-15-16(12-13-21(22)33-25(31)18-10-6-7-11-20(18)26)14-19-23(29)27-28(24(19)30)17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,27,29)/b19-14-.
What are the key properties of [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate has a molecular weight of 462.89 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 23102414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).